sym map: no match for 1000*op+atom
Clicked A Few Times
9:21:22 PM PDT - Fri, Oct 13th 2017
Hi NWCHME users,

I've run into an error when running shielding calculation for a small models. I searched this error in the forum, but I cannot fine any similar cases.

The error message reads


                              NWChem Input Module

                               -------------------




                       NMR shielding tensor for D2-silica

                       ----------------------------------



Scaling coordinates for geometry "geometry" by  1.889725989

(inverse scale =  0.529177249)



D2H symmetry detected

 atom =                     8

 op   =                     1

 xnew      2.9958372264455448        5.4752408502180581        1.6737425035309268     

------------------------------------------------------------------------

sym_map: no match for 1000*op+atom                 1008

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

   28: end

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error in the input file

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:



my input file is like below. The coordination is an output from NWChem geometry optimization.


start D2_nmr

title "NMR shielding tensor for D2"

memory total 6000 stack 2500 heap 2500 global 1000 mb

geometry units angstrom noautoz
Si 0.00052840 -1.21771495 0.00005912
O 0.00047747 0.00011190 1.19004808
O 0.00074623 -0.00011493 -1.19004650
C 1.54699008 -2.25695801 0.00094178
C -1.54657490 -2.25603643 0.00037062
Si -0.00018098 1.21770952 -0.00005780
H -2.44008136 -1.62779074 -0.00250978
H -1.58466007 -2.89758041 0.88618658
H -1.58255653 -2.90272481 -0.88178331
C 1.54567586 2.25782606 -0.00041950
C -1.54783382 2.25522774 -0.00094684
H 1.58338711 -2.89963990 0.88598256
H 2.44092415 -1.62934499 0.00003035
H 1.58351988 -2.90250753 -0.88199787
H 1.58075865 2.90460017 0.88171184
H 1.58280373 2.89940704 -0.88625582
H 2.44003938 1.63081325 0.00244254
H -1.58519228 2.89765004 -0.88613217
H -1.58509910 2.90092662 0.88184725
H -2.44097486 1.62647735 0.00022629
end

  1. BASIS SET: (6s,2p) -> [4s,2p]
H S
    68.1600000              0.25500000E-02   

    10.2465000              0.19380000E-01   

     2.3464800              0.92800000E-01
H S
     0.67332000             1.0000000
H S
     0.22466000             1.0000000
H S
     0.08221700             1.0000000
H P
     0.3300000              1.0000000
H P
     1.3000000              1.0000000
  1. BASIS SET: (11s,7p,2d) -> [7s,6p,2d]
C S
 16371.0740000              0.22641833E-03   

  2426.9925000              0.17844680E-02   

   544.5441800              0.94901567E-02   

   150.8048700              0.39660515E-01   

    47.7081430              0.13134026
C S
    16.4572410              1.0000000
C S
     6.0845578              1.0000000
C S
     2.3824631              1.0000000
C S
     0.6619866              1.0000000
C S
     0.24698997             1.0000000
C S
     0.0949873              1.0000000
C P
    40.7904230              0.40969752E-02   

     9.5034633              0.27584766E-01
C P
     2.9408357              1.0000000
C P
     1.0751115              1.0000000
C P
     0.4267024              1.0000000
C P
     0.17481926             1.0000000
C P
     0.07113054             1.0000000
C D
     0.3500000              1.0000000
C D
     1.4000000              1.0000000
  1. BASIS SET: (11s,7p,2d) -> [7s,6p,2d]
O S
 30664.5030000              0.21413900E-03   

  4573.2014000              0.16779800E-02   

  1029.5524000              0.88814700E-02   

   285.9047400              0.37281340E-01   

    90.3696530              0.12518867
O S
    31.2195780              1.0000000
O S
    11.6077660              1.0000000
O S
     4.5927595              1.0000000
O S
     1.2711716              1.0000000
O S
     0.47214017             1.0000000
O S
     0.17896534             1.0000000
O P
    78.7029430              0.42416000E-02   

    18.4092610              0.29868460E-01
O P
     5.7530835              1.0000000
O P
     2.1107114              1.0000000
O P
     0.83712087             1.0000000
O P
     0.33907630             1.0000000
O P
     0.13226310             1.0000000
O D
     0.3500000              1.0000000
O D
     1.4000000              1.0000000
  1. BASIS SET: (12s,8p,3d) -> [8s,7p,3d]
Si S
 69989.3000000              0.31440692E-03   

 10380.2000000              0.24914300E-02   

  2330.0100000              0.13035420E-01   

   657.4660000              0.52270037E-01   

   214.0040000              0.16151425
Si S
    77.6064000              1.0000000
Si S
    30.6395000              1.0000000
Si S
    12.8156000              1.0000000
Si S
     3.9271400              1.0000000
Si S
     1.4522100              1.0000000
Si S
     0.2576440              1.0000000
Si S
     0.0944040              1.0000000
Si P
   401.6049000              0.26089308E-02   

    95.3524260              0.20258858E-01
Si P
    30.3342200              1.0000000
Si P
    10.9437270              1.0000000
Si P
     4.0416822              1.0000000
Si P
     1.4615479              1.0000000
Si P
     0.33021241             1.0000000
Si P
     0.09522172             1.0000000
Si D
     0.1500000              1.0000000
Si D
     0.6000000              1.0000000
Si D
     2.4000000              1.0000000
END


dft
 convergence energy .1e-06

 XC b3lyp

 iterations 1000
end

property
shielding
end

task dft property

Forum Vet
10:24:33 AM PDT - Tue, Oct 17th 2017
Please change the geometry line to


geometry units angstrom noautoz autosym 0.05


In other words, add autosym 0.05

Clicked A Few Times
9:12:32 PM PDT - Wed, Oct 18th 2017
Thank you for your help. I'll try.


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